1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine

C15H19N3O2 — CID 107974922

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
SMILESCNC(c1ccc2c(c1)OCCCO2)c1cn(C)cn1
InChIInChI=1S/C15H19N3O2/c1-16-15(12-9-18(2)10-17-12)11-4-5-13-14(8-11)20-7-3-6-19-13/h4-5,8-10,15-16H,3,6-7H2,1-2H3
InChIKeyIKIJUNRDLPROSB-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.89
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine (PubChem CID 107974922) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
PubChem CID107974922
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
SMILESCNC(c1ccc2c(c1)OCCCO2)c1cn(C)cn1
InChIInChI=1S/C15H19N3O2/c1-16-15(12-9-18(2)10-17-12)11-4-5-13-14(8-11)20-7-3-6-19-13/h4-5,8-10,15-16H,3,6-7H2,1-2H3
InChIKeyIKIJUNRDLPROSB-UHFFFAOYSA-N
XLogP1.89
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200423
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol
CID 107978320
1-(3,4-dimethoxyphenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 107974741
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine
CID 43482090
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 65200228
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 43482049
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine
CID 105143401
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 105143391
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine
CID 102648818
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-(2-methyl-4-pyridinyl)methanamine
CID 106755205
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine (CID 107974922) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine is CNC(c1ccc2c(c1)OCCCO2)c1cn(C)cn1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine?
The InChIKey is IKIJUNRDLPROSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-16-15(12-9-18(2)10-17-12)11-4-5-13-14(8-11)20-7-3-6-19-13/h4-5,8-10,15-16H,3,6-7H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine has a molecular weight of 273.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine is sourced from PubChem (CID 107974922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).